methyl 4-[(4-methylpiperazin-4-ium-1-yl)amino]-3,5-dinitro-benzoate

Systemtic Name: methyl 4-[(4-methylpiperazin-4-ium-1-yl)amino]-3,5-dinitro-benzoate Openeye Name: methyl 4-[(4-methylpiperazin-4-ium-1-yl)amino]-3,5-dinitro-benzoate CAS Name: 4-[(4-methyl-1-piperazin-4-iumyl)amino]-3,5-dinitrobenzoic acid methyl ester IUPAC Name: methyl 4-[(4-methylpiperazin-4-ium-1-yl)amino]-3,5-dinitrobenzoate Traditional Name: 4-[(4-methylpiperazin-4-ium-1-yl)amino]-3,5-dinitro-benzoic acid methyl ester Formula: C13H18N5O6+ MolecularWeight: 340.31192

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)NC2=C(C=C(C=C2[N+](=O)[O-])C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)NC2=C(C=C(C=C2[N+](=O)[O-])C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C13H17N5O6/c1-15-3-5-16(6-4-15)14-12-10(17(20)21)7-9(13(19)24-2)8-11(12)18(22)23/h7-8,14H,3-6H2,1-2H3/p+1